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The external predictivity of correlation models between the experimentally determined free energies of complexation of β-cyclodextrin with a series of drugs and molecular descriptors is analyzed by means of standard deviation of error prediction. Using large data sets of excluded compounds leads to an enhanced reliability of the obtained models. The association strength of the used compounds depends mainly on the hydrophobic interaction and on van der Waals contacts between the host and the guest molecules.

Free Energy Prediction of the Complexation between β -Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models